N-[3-[4,5-Dihydro-4-methyl-6-[[4-(4-morpholinylcarbonyl)phenyl]amino]-5-oxo-2-pyrazinyl]-2-methylphenyl]-4-(tert-butyl)benzamide

C₃₄H₃₇N₅O₄CAS 910232-84-7579.70 g/mol

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Amide Ether Secondary amine

Properties

Molecular formula: C₃₄H₃₇N₅O₄
Molar mass: 579.70 g/mol
Exact mass: 579.2846 Da
logP: 5.52Crippen estimate
Polar surface area: 105.6 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

910232-84-7

SMILES

CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C(C)(C)C)C3=CN(C(=O)C(=N3)NC4=CC=C(C=C4)C(=O)N5CCOCC5)C

InChIKey

JIFCFQDXHMUPGP-UHFFFAOYSA-N

InChI

InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-13-25(14-10-23)34(2,3)4)29-21-38(5)33(42)30(36-29)35-26-15-11-24(12-16-26)32(41)39-17-19-43-20-18-39/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,40)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.92 (d, J = 7.7 Hz, 2H), 7.89 (d, J = 7.7 Hz, 2H), 7.48 (d, J = 7.7 Hz, 2H), 7.40 (br s, 1H), 7.27 (dd, J = 7.7, 1.6 Hz, 1H), 7.16 (d, J = 7.7 Hz, 2H), 7.05 (m, J = 7.7 Hz, 1H), 7.03 (m, J = 7.7, 1.6 Hz, 1H), 6.70 (s, 1H), 3.75 (t, J = 7.0 Hz, 4H), 3.60 (br s, 1H), 3.58 (t, J = 7.0 Hz, 4H), 2.85 (s, 3H), 2.35 (s, 3H), 1.21 (s, 9H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.8, 166.3, 164.3, 162.0, 153.9, 146.4, 138.8, 138.4, 130.3, 128.0, 127.3, 126.8, 126.3, 125.9, 125.7, 125.1, 121.6, 119.5, 117.8, 85.8, 67.3, 44.1, 42.6, 31.5, 26.0, 19.8.

[M + H]+

[M + H]+ Calcd for C34H38N5O4 580.2918

[M + Na]+

[M + Na]+ Calcd for C34H37N5NaO4 602.2738

[M − H]−

[M − H]− Calcd for C34H36N5O4 578.2773

Elemental analysis

Anal. Calcd for C34H37N5O4: C, 70.45; H, 6.43; N, 12.08.